[
  {
    "molid": "mol16445",
    "smiles": "CN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCN4CCN(C)CC4)cc2C3=O)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[NH+]4CCN(C)CC4)cc2C3=O)CC1",
        "std_free_energy": -7.719264030456543,
        "relative_population": 0.45177300365488066
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCN4CC[NH+](C)CC4)cc2C3=O)CC1",
        "std_free_energy": -7.912773609161377,
        "relative_population": 0.5482269963451193
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+]1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCN4CC[NH+](C)CC4)cc2C3=O)CC1",
        "std_free_energy": -7.565947532653809,
        "relative_population": 0.5082978695531658
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN1CC[NH+](CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[NH+]4CCN(C)CC4)cc2C3=O)CC1",
        "std_free_energy": -6.179067134857178,
        "relative_population": 0.1270000189066258
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CN1CC[NH+](CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCN4CC[NH+](C)CC4)cc2C3=O)CC1",
        "std_free_energy": -7.207160949707031,
        "relative_population": 0.35505796228130365
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]